The atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …

ATK-ForceField is a software package for atomistic simulations using classical interatomic
potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python …

Abstract The Atomic Simulation Recipes (ASR) is an open source Python framework for
working with atomistic materials simulations in an efficient and sustainable way that is …

cp2k has become a versatile open‐source tool for the simulation of complex systems on the
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …

Electronic structure calculations, such as those employing Kohn–Sham density functional
theory or ab initio wavefunction theories, have allowed for atomistic-level understandings of …

To support and accelerate the development of simulation protocols in atomistic modelling,
we introduce an integrated development environment (IDE) for computational materials …

Atomistic simulations are increasingly important in scientific and engineering applications.
However, the chosen force field affects the simulation results, sometimes significantly. In this …

Progress in the atomic-scale modeling of matter over the past decade has been tremendous.
This progress has been brought about by improvements in methods for evaluating …

These limitations are being addressed by a four-year project initiated in October 2009 as
part of the National Science Foundation Cyber-Enabled Discovery and Innovation program …

QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …